Identification

PhytoHub ID
PHUB000914
Name
Cafestol (2-hydroxy-)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
332.44
Monoisotopic Mass
332.198759382
Chemical Formula
C20H28O4
IUPAC Name
Not Available
InChI Key
XKTUWCSUXHKDDV-BMCYQSCNSA-N
InChI Identifier
InChI=1S/C20H28O4/c1-18-9-15(22)17-13(5-7-24-17)14(18)4-6-19-8-12(2-3-16(18)19)20(23,10-19)11-21/h5,7,12,14-16,21-23H,2-4,6,8-11H2,1H3/t12?,14?,15?,16?,18-,19+,20+/m1/s1
SMILES
C[C@@]12CC(O)C3=C(C=CO3)C1CC[C@@]13C[C@H](CCC21)[C@@](O)(CO)C3
Structure

Calculated Properties

Solubility (ALOGPS)
7.28e-02 g/l
LogS (ALOGPS)
-3.66
LogP (ALOGPS)
1.87
Hydrogen Acceptors
Not Available
Hydrogen Donors
Not Available
Rotatable Bond Count
Not Available
Polar Surface Area
Not Available
Refractivity
Not Available
Polarizability
Not Available
Formal Charge
Not Available
Physiological Charge
Not Available
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
Not Available
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoid metabolites
Class
Diterpenoid metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
CafestolTerpenoidsDiterpenoidsNot AvailableShow Food Phytochemical

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
CafestolArabica coffeeCoffee and coffee products PublicationsShow
CafestolArabica coffee oilCoffee and coffee products PublicationsShow
CafestolCoffeeCoffee and coffee products PublicationsShow
CafestolRobusta coffeeCoffee and coffee products PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Cafestol Cafestol (2-hydroxy-)mousebileunknownNot AvailableNot AvailableNot AvailableC20H28O4332.198759382 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Back